Crystallography Open Database

Information card for entry 7022021

7022020 << 7022021 >> 7022022

Preview

Coordinates	7022021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H110 Dy2 Fe6 N16 Na2 O34
Calculated formula	C98 H100 Dy2 Fe6 N16 Na2 O34
SMILES	c12c3cccc1[O](C)[Na]14[O]2[Fe]256(N=N#N)[N](=C3)C3(C[O]2[Fe]2789[O](C3)[Dy]3%10%11([O]=C(O9)c9ccccc9)([O]2CC2([N]9=Cc%12c([O]1[Fe]9(N=N#N)([O]7C2)([O]58C)[O]6C)c([O]4C)ccc%12)CC)[O]=C(O[Dy]12([O]=C(O[Fe]4567[O]8([Fe]9%12([O]([Fe]%13%148(N=N#N)[N](=Cc8c(c(ccc8)[O]([Na]8%15%16[OH2])C)[O]8%13)C(C[O]4%14)(C[O]15)CC)C)(N=N#N)[N](=Cc1c([O]9%15)c([O]%16C)ccc1)C(C[O]7%12)(C[O]26)CC)C)c1ccccc1)([O]=C(c1ccccc1)O3)(OC(=[O]%11)c1ccccc1)[O]=C(O%10)c1ccccc1)c1ccccc1)CC.O
Title of publication	Synthesis, structures, and magnetic properties of a family of 3d-4f [Na2Fe6Ln2] complexes (Ln = Y, Gd and Dy): effect of ligands on the connection of inorganic subunits.
Authors of publication	Zhou, Qi; Yang, Fen; Liu, Dan; Peng, Yu; Li, Guanghua; Shi, Zhan; Feng, Shouhua
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	4
Pages of publication	1039 - 1046
a	12.7815 ± 0.0005 Å
b	35.7632 ± 0.0015 Å
c	17.068 ± 0.0006 Å
α	90°
β	126.198 ± 0.002°
γ	90°
Cell volume	6296 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.318
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179925 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/20.	7022021.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7022021.cif
89947	2013-11-17	cif/ Adding structures of 7022020, 7022021, 7022022, 7022023, 7022024 via cif-deposit CGI script.	7022021.cif